4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C14H13ClN4O2 — CID 51074835

IUPAC4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCc2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C14H13ClN4O2/c1-18-12(11(7-16)13(20)19(2)14(18)21)17-8-9-4-3-5-10(15)6-9/h3-6,17H,8H2,1-2H3
InChIKeyVAYYYWQJDKLNHW-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.22
Rot. Bonds3

About 4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 51074835) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID51074835
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCc2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C14H13ClN4O2/c1-18-12(11(7-16)13(20)19(2)14(18)21)17-8-9-4-3-5-10(15)6-9/h3-6,17H,8H2,1-2H3
InChIKeyVAYYYWQJDKLNHW-UHFFFAOYSA-N
XLogP1.22
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 51074835) is 4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(NCc2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is VAYYYWQJDKLNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c1-18-12(11(7-16)13(20)19(2)14(18)21)17-8-9-4-3-5-10(15)6-9/h3-6,17H,8H2,1-2H3.
What are the key properties of 4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 304.74 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 51074835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).